[9-[3-(dimethylamino)propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[ethyl(methyl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[methyl(propan-2-yl)amino]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-(3-morpholin-4-ylpropoxy)-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate

C295H581N7O30 — CID 165056284

IUPAC[9-[3-(dimethylamino)propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[ethyl(methyl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[methyl(propan-2-yl)amino]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-(3-morpholin-4-ylpropoxy)-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
SMILESCCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)CN(C)C(C)C.CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)CN1CCN(CCO)CC1.CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCCCN(C)C.CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCCCN(C)C(C)C.CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCCCN(C)CC.CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCCCN1CCOCC1
InChIInChI=1S/C50H98N2O5.C50H97NO6.C50H99NO5.C49H97NO5.C48H95NO5.C48H95NO4/c1-5-9-21-29-46(30-22-10-6-2)43-49(54)56-41-27-19-15-13-17-25-33-48(45-52-37-35-51(36-38-52)39-40-53)34-26-18-14-16-20-28-42-57-50(55)44-47(31-23-11-7-3)32-24-12-8-4;1-5-9-21-30-46(31-22-10-6-2)44-49(52)56-39-27-19-15-13-17-25-34-48(55-41-29-36-51-37-42-54-43-38-51)35-26-18-14-16-20-28-40-57-50(53)45-47(32-23-11-7-3)33-24-12-8-4;1-8-12-24-33-46(34-25-13-9-2)43-49(52)55-40-30-22-18-16-20-28-37-48(54-42-32-39-51(7)45(5)6)38-29-21-17-19-23-31-41-56-50(53)44-47(35-26-14-10-3)36-27-15-11-4;1-7-12-24-33-45(34-25-13-8-2)43-48(51)54-40-30-22-18-16-20-28-37-47(53-42-32-39-50(6)11-5)38-29-21-17-19-23-31-41-55-49(52)44-46(35-26-14-9-3)36-27-15-10-4;1-7-11-23-32-44(33-24-12-8-2)42-47(50)53-39-29-21-17-15-19-27-36-46(52-41-31-38-49(5)6)37-28-20-16-18-22-30-40-54-48(51)43-45(34-25-13-9-3)35-26-14-10-4;1-8-12-24-32-44(33-25-13-9-2)40-47(50)52-38-30-22-18-16-20-28-36-46(42-49(7)43(5)6)37-29-21-17-19-23-31-39-53-48(51)41-45(34-26-14-10-3)35-27-15-11-4/h46-48,53H,5-45H2,1-4H3;46-48H,5-45H2,1-4H3;45-48H,8-44H2,1-7H3;45-47H,7-44H2,1-6H3;44-46H,7-43H2,1-6H3;43-46H,8-42H2,1-7H3
InChIKeyQMBIQJCCSOUCCT-UHFFFAOYSA-N
MW4706.91 g/mol
LogP85.68
Rot. Bonds257

About [9-[3-(dimethylamino)propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[ethyl(methyl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[methyl(propan-2-yl)amino]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-(3-morpholin-4-ylpropoxy)-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate

[9-[3-(dimethylamino)propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[ethyl(methyl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[methyl(propan-2-yl)amino]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-(3-morpholin-4-ylpropoxy)-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate (PubChem CID 165056284) has the molecular formula C295H581N7O30 and a molecular weight of 4706.91 g/mol. Its IUPAC name is [9-[3-(dimethylamino)propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[ethyl(methyl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[methyl(propan-2-yl)amino]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-(3-morpholin-4-ylpropoxy)-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate.

Molecular Properties

Compound Name[9-[3-(dimethylamino)propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[ethyl(methyl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[methyl(propan-2-yl)amino]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-(3-morpholin-4-ylpropoxy)-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
PubChem CID165056284
Molecular FormulaC295H581N7O30
Molecular Weight4706.91 g/mol
Exact Mass4703.42
IUPAC Name[9-[3-(dimethylamino)propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[ethyl(methyl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[methyl(propan-2-yl)amino]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-(3-morpholin-4-ylpropoxy)-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
SMILESCCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)CN(C)C(C)C.CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)CN1CCN(CCO)CC1.CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCCCN(C)C.CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCCCN(C)C(C)C.CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCCCN(C)CC.CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCCCN1CCOCC1
InChIInChI=1S/C50H98N2O5.C50H97NO6.C50H99NO5.C49H97NO5.C48H95NO5.C48H95NO4/c1-5-9-21-29-46(30-22-10-6-2)43-49(54)56-41-27-19-15-13-17-25-33-48(45-52-37-35-51(36-38-52)39-40-53)34-26-18-14-16-20-28-42-57-50(55)44-47(31-23-11-7-3)32-24-12-8-4;1-5-9-21-30-46(31-22-10-6-2)44-49(52)56-39-27-19-15-13-17-25-34-48(55-41-29-36-51-37-42-54-43-38-51)35-26-18-14-16-20-28-40-57-50(53)45-47(32-23-11-7-3)33-24-12-8-4;1-8-12-24-33-46(34-25-13-9-2)43-49(52)55-40-30-22-18-16-20-28-37-48(54-42-32-39-51(7)45(5)6)38-29-21-17-19-23-31-41-56-50(53)44-47(35-26-14-10-3)36-27-15-11-4;1-7-12-24-33-45(34-25-13-8-2)43-48(51)54-40-30-22-18-16-20-28-37-47(53-42-32-39-50(6)11-5)38-29-21-17-19-23-31-41-55-49(52)44-46(35-26-14-9-3)36-27-15-10-4;1-7-11-23-32-44(33-24-12-8-2)42-47(50)53-39-29-21-17-15-19-27-36-46(52-41-31-38-49(5)6)37-28-20-16-18-22-30-40-54-48(51)43-45(34-25-13-9-3)35-26-14-10-4;1-8-12-24-32-44(33-25-13-9-2)40-47(50)52-38-30-22-18-16-20-28-36-46(42-49(7)43(5)6)37-29-21-17-19-23-31-39-53-48(51)41-45(34-26-14-10-3)35-27-15-11-4/h46-48,53H,5-45H2,1-4H3;46-48H,5-45H2,1-4H3;45-48H,8-44H2,1-7H3;45-47H,7-44H2,1-6H3;44-46H,7-43H2,1-6H3;43-46H,8-42H2,1-7H3
InChIKeyQMBIQJCCSOUCCT-UHFFFAOYSA-N
XLogP85.68
TPSA404.66 Ų
H-Bond Donors1
H-Bond Acceptors37
Rotatable Bonds257
Heavy Atoms332
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004706.91
LogP ≤ 585.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [9-[3-(dimethylamino)propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[ethyl(methyl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[methyl(propan-2-yl)amino]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-(3-morpholin-4-ylpropoxy)-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate with MolForge

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Related Compounds

[9-[3-(dimethylamino)propyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[ethyl(methyl)amino]propyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-(4-methylpiperazin-1-yl)propyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-(3-morpholin-4-ylpropyl)-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[17-(3-pentyloctanoyloxy)-9-(3-piperidin-1-ylpropyl)heptadecyl] 3-pentyloctanoate;[17-(3-pentyloctanoyloxy)-9-(3-pyrrolidin-1-ylpropyl)heptadecyl] 3-pentyloctanoate
CID 158484679
bis(3-pentyloctyl) 9-[(4-methylpiperazin-1-yl)methyl]heptadecanedioate;bis(3-pentyloctyl) 9-(4-morpholin-4-ylbutoxy)heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxy)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxy)heptadecanedioate;[9-[4-(diethylamino)butoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[4-(4-methylpiperazin-1-yl)butoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 162151356
bis(3-pentyloctyl) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate
CID 164971354
bis(3-butylheptyl) 11-[4-(diethylamino)butoxy]henicosanedioate;bis(3-butylheptyl) 11-[4-[ethyl(methyl)amino]butoxy]henicosanedioate;bis(3-butylheptyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-butylheptyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate;[21-(3-butylheptanoyloxy)-11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosyl] 3-butylheptanoate
CID 164996877
bis[(Z)-non-2-enyl] 9-(2-pyrrolidin-1-ylethoxymethoxy)heptadecanedioate;3-(dimethylamino)propyl 10-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]decanoate;3-[ethyl(methyl)amino]propyl 10-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]decanoate;3-(4-methylpiperazin-1-yl)propyl 10-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]decanoate;3-pyrrolidin-1-ylpropyl 10-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]decanoate
CID 165107696
bis(3-pentyloctyl) 9-[4-(diethylamino)butoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-(4-methylpiperazin-1-yl)propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-[methyl(propan-2-yl)amino]propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 10-(4-morpholin-4-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 9-(3-piperidin-1-ylpropoxymethyl)heptadecanedioate
CID 165064116
bis(3-pentyloctyl) 9-[3-(dimethylamino)propanoylamino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[ethyl(methyl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[methyl(propan-2-yl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxymethyl)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxymethyl)heptadecanedioate;[9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 164952684
15-O-[19-[6-butyl-7-[2-[10-[4-(diethylamino)butoxy]-19-(3-pentyloctanoyloxy)nonadecoxy]-2-oxoethyl]-3-pentyl-5-propyldodecanoyl]oxy-10-[2-(4-methylpiperazin-1-yl)ethyl]nonadecyl] 1-O-[10-[4-[methyl(propan-2-yl)amino]butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 7-methyl-3,13-dipentylpentadecanedioate
CID 130330085
1-O-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate
CID 139372313
[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 118403652
bis(3-pentyloctyl) 11-[2-(diethylamino)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-[methyl(propan-2-yl)amino]ethyl]henicosanedioate;bis(3-pentyloctyl) 11-(2-morpholin-4-ylethyl)henicosanedioate;bis(3-pentyloctyl) 11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanedioate;[11-[3-(dimethylamino)propanoylamino]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate
CID 165018155
bis(3-pentyloctyl) 10-(4-piperidin-1-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-(4-methylpiperazin-1-yl)propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 165101098

Frequently Asked Questions

What is the IUPAC name of [9-[3-(dimethylamino)propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[ethyl(methyl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[methyl(propan-2-yl)amino]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-(3-morpholin-4-ylpropoxy)-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate?
The IUPAC name of [9-[3-(dimethylamino)propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[ethyl(methyl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[methyl(propan-2-yl)amino]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-(3-morpholin-4-ylpropoxy)-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate (CID 165056284) is [9-[3-(dimethylamino)propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[ethyl(methyl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[methyl(propan-2-yl)amino]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-(3-morpholin-4-ylpropoxy)-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate.
What is the SMILES notation for [9-[3-(dimethylamino)propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[ethyl(methyl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[methyl(propan-2-yl)amino]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-(3-morpholin-4-ylpropoxy)-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate?
The canonical SMILES for [9-[3-(dimethylamino)propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[ethyl(methyl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[methyl(propan-2-yl)amino]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-(3-morpholin-4-ylpropoxy)-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate is CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)CN(C)C(C)C.CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)CN1CCN(CCO)CC1.CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCCCN(C)C.CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCCCN(C)C(C)C.CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCCCN(C)CC.CCCCCC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCCCN1CCOCC1.
What is the InChIKey of [9-[3-(dimethylamino)propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[ethyl(methyl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[methyl(propan-2-yl)amino]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-(3-morpholin-4-ylpropoxy)-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate?
The InChIKey is QMBIQJCCSOUCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98N2O5.C50H97NO6.C50H99NO5.C49H97NO5.C48H95NO5.C48H95NO4/c1-5-9-21-29-46(30-22-10-6-2)43-49(54)56-41-27-19-15-13-17-25-33-48(45-52-37-35-51(36-38-52)39-40-53)34-26-18-14-16-20-28-42-57-50(55)44-47(31-23-11-7-3)32-24-12-8-4;1-5-9-21-30-46(31-22-10-6-2)44-49(52)56-39-27-19-15-13-17-25-34-48(55-41-29-36-51-37-42-54-43-38-51)35-26-18-14-16-20-28-40-57-50(53)45-47(32-23-11-7-3)33-24-12-8-4;1-8-12-24-33-46(34-25-13-9-2)43-49(52)55-40-30-22-18-16-20-28-37-48(54-42-32-39-51(7)45(5)6)38-29-21-17-19-23-31-41-56-50(53)44-47(35-26-14-10-3)36-27-15-11-4;1-7-12-24-33-45(34-25-13-8-2)43-48(51)54-40-30-22-18-16-20-28-37-47(53-42-32-39-50(6)11-5)38-29-21-17-19-23-31-41-55-49(52)44-46(35-26-14-9-3)36-27-15-10-4;1-7-11-23-32-44(33-24-12-8-2)42-47(50)53-39-29-21-17-15-19-27-36-46(52-41-31-38-49(5)6)37-28-20-16-18-22-30-40-54-48(51)43-45(34-25-13-9-3)35-26-14-10-4;1-8-12-24-32-44(33-25-13-9-2)40-47(50)52-38-30-22-18-16-20-28-36-46(42-49(7)43(5)6)37-29-21-17-19-23-31-39-53-48(51)41-45(34-26-14-10-3)35-27-15-11-4/h46-48,53H,5-45H2,1-4H3;46-48H,5-45H2,1-4H3;45-48H,8-44H2,1-7H3;45-47H,7-44H2,1-6H3;44-46H,7-43H2,1-6H3;43-46H,8-42H2,1-7H3.
What are the key properties of [9-[3-(dimethylamino)propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[ethyl(methyl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[methyl(propan-2-yl)amino]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-(3-morpholin-4-ylpropoxy)-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate?
[9-[3-(dimethylamino)propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[ethyl(methyl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[methyl(propan-2-yl)amino]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-(3-morpholin-4-ylpropoxy)-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate has a molecular weight of 4706.91 g/mol, XLogP of 85.68, 257 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[3-(dimethylamino)propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[ethyl(methyl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[[methyl(propan-2-yl)amino]methyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-(3-morpholin-4-ylpropoxy)-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate is sourced from PubChem (CID 165056284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).